3-[1-(1,3-benzothiazole-5-carbonyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 404676
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cc3ncsc3cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C18H21N5O2S/c1-3-23-16(20-21(2)18(23)25)13-5-4-8-22(10-13)17(24)12-6-7-15-14(9-12)19-11-26-15/h6-7,9,11,13H,3-5,8,10H2,1-2H3
• InChIKey: DCXYSXZBKGNBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,3-benzothiazole-5-carbonyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(1,3-benzothiazole-5-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(1,3-benzothiazol-5-ylcarbonyl)piperidin-3-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1081069
• LogD (pH = 7.4): 2.1081295
• Log P: 2.1081297
• 摩尔折射率: 99.2923 cm^3
• 极化性: 38.510384 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.42
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3